1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane

C11H21F2O4P — CID 11637796

IUPAC1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane
SMILESCCCCO/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H21F2O4P/c1-4-7-9-15-10-8-11(12,13)18(14,16-5-2)17-6-3/h8,10H,4-7,9H2,1-3H3/b10-8+
InChIKeyOZYWKUDOGXKKST-CSKARUKUSA-N
MW286.25 g/mol
LogP4.18
Rot. Bonds10

About 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane

1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane (PubChem CID 11637796) has the molecular formula C11H21F2O4P and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane.

Molecular Properties

Compound Name1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane
PubChem CID11637796
Molecular FormulaC11H21F2O4P
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane
SMILESCCCCO/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H21F2O4P/c1-4-7-9-15-10-8-11(12,13)18(14,16-5-2)17-6-3/h8,10H,4-7,9H2,1-3H3/b10-8+
InChIKeyOZYWKUDOGXKKST-CSKARUKUSA-N
XLogP4.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-diethoxyphosphoryl-1,1-difluorohept-2-ene
CID 10539959
(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene
CID 11090556
tributyl-[diethoxyphosphoryl(difluoro)methyl]phosphanium
CID 71317741
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
CID 122370470
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene
CID 101098384
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
1-diethoxyphosphoryl-1,1-difluorohept-2-yne
CID 11737242
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913
1-[butoxy(2-ethoxyethenyl)phosphoryl]oxybutane
CID 71350073
1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane
CID 15272233
1-[2-(2-ethoxyethoxy)ethenoxy]butane
CID 73415368

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane?
The IUPAC name of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane (CID 11637796) is 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane.
What is the SMILES notation for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane?
The canonical SMILES for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane is CCCCO/C=C/C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane?
The InChIKey is OZYWKUDOGXKKST-CSKARUKUSA-N. The full InChI is InChI=1S/C11H21F2O4P/c1-4-7-9-15-10-8-11(12,13)18(14,16-5-2)17-6-3/h8,10H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane?
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane has a molecular weight of 286.25 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane is sourced from PubChem (CID 11637796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).